4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one

C7H8ClIN2OS — CID 114599184

IUPAC4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8ClIN2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyOVEDCLXWHJRFIY-UHFFFAOYSA-N
MW330.58 g/mol
LogP2.09
Rot. Bonds3

About 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one

4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114599184) has the molecular formula C7H8ClIN2OS and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114599184
Molecular FormulaC7H8ClIN2OS
Molecular Weight330.58 g/mol
Exact Mass329.91
IUPAC Name4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CCl)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8ClIN2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyOVEDCLXWHJRFIY-UHFFFAOYSA-N
XLogP2.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114599184) is 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is CC(CCl)Sc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OVEDCLXWHJRFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2OS/c1-4(2-8)13-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 330.58 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114599184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).